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ChemSpider 2D Image | (3Z)-7,7-Diethoxy-3-heptene  | C11H22O2

(3Z)-7,7-Diethoxy-3-heptene

  • Molecular FormulaC11H22O2
  • Average mass186.291 Da
  • Monoisotopic mass186.161987 Da
  • ChemSpider ID4520451
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3Z)-7,7-Diethoxy-3-hepten [German] [ACD/IUPAC Name]
(3Z)-7,7-Diéthoxy-3-heptène [French] [ACD/IUPAC Name]
(3Z)-7,7-Diethoxy-3-heptene [ACD/IUPAC Name]
(3Z)-7,7-Diethoxyhept-3-ene
(4Z)-4-heptenal diethyl acetal
18492-65-4 [RN]
242-376-0 [EINECS]
3-Heptene, 7,7-diethoxy-, (3Z)- [ACD/Index Name]
3-Heptene, 7,7-diethoxy-, (Z)-
4-HEPTENAL DIETHYL ACETAL, (4Z)-
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0U0N38Q28S [DBID]
FEMA No. 3349 [DBID]
UNII:0U0N38Q28S [DBID]
UNII-0U0N38Q28S [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 226.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 63.8±21.1 °C
Index of Refraction: 1.434
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.63
ACD/KOC (pH 5.5): 1343.35
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.63
ACD/KOC (pH 7.4): 1343.35
Polar Surface Area: 18 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 216.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.19  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  58.56
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  260.86 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-004  atm-m3/mole
   Group Method:   1.47E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.953E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -1.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0726
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0685  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8285  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3709
   Biowin6 (MITI Non-Linear Model):   0.2883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4178
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  23.6 Pa (0.177 mm Hg)
  Log Koa (Koawin est  ): 5.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E-007 
       Octanol/air (Koa) model:  3.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.59E-006 
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  3.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.1434 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  88.7434 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.582 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.446 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.46
      Log Koc:  1.469 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.953 (BCF = 89.73)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.000429 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.256  hours
    Half-Life from Model Lake :        150  hours   (6.249 days)

 Removal In Wastewater Treatment:
    Total removal:              25.43  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    10.88  percent
    Total to Air:               14.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.212           1.27         1000       
   Water     18.6            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.745           3.24e+003    0          
     Persistence Time: 400 hr




                    

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